[1-[7-(2-methoxyethoxy)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid

C28H36N2O5 — CID 69364270

About [1-[7-(2-methoxyethoxy)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid

[1-[7-(2-methoxyethoxy)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid (PubChem CID 69364270) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is [1-[7-(2-methoxyethoxy)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid.

Molecular Properties

• Compound Name: [1-[7-(2-methoxyethoxy)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid
• PubChem CID: 69364270
• Molecular Formula: C28H36N2O5
• Molecular Weight: 480.61 g/mol
• Exact Mass: 480.26
• IUPAC Name: [1-[7-(2-methoxyethoxy)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid
• SMILES: COCCOc1ccc2c(-c3ccccc3)c(C(NC(=O)O)C(C)(C)C)n(CC(C)C)c(=O)c2c1
• InChI: InChI=1S/C28H36N2O5/c1-18(2)17-30-24(25(28(3,4)5)29-27(32)33)23(19-10-8-7-9-11-19)21-13-12-20(35-15-14-34-6)16-22(21)26(30)31/h7-13,16,18,25,29H,14-15,17H2,1-6H3,(H,32,33)
• InChIKey: YWMSBOUUYPXGFM-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 89.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.61
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[7-(2-methoxyethoxy)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid?

The IUPAC name of [1-[7-(2-methoxyethoxy)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid (CID 69364270) is [1-[7-(2-methoxyethoxy)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid.

What is the SMILES notation for [1-[7-(2-methoxyethoxy)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid?

The canonical SMILES for [1-[7-(2-methoxyethoxy)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid is COCCOc1ccc2c(-c3ccccc3)c(C(NC(=O)O)C(C)(C)C)n(CC(C)C)c(=O)c2c1.

What is the InChIKey of [1-[7-(2-methoxyethoxy)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid?

The InChIKey is YWMSBOUUYPXGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O5/c1-18(2)17-30-24(25(28(3,4)5)29-27(32)33)23(19-10-8-7-9-11-19)21-13-12-20(35-15-14-34-6)16-22(21)26(30)31/h7-13,16,18,25,29H,14-15,17H2,1-6H3,(H,32,33).

What are the key properties of [1-[7-(2-methoxyethoxy)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid?

[1-[7-(2-methoxyethoxy)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid has a molecular weight of 480.61 g/mol, XLogP of 5.70, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[7-(2-methoxyethoxy)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid is sourced from PubChem (CID 69364270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).